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https://github.com/LCPQ/quantum_package
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215 lines
7.6 KiB
Fortran
215 lines
7.6 KiB
Fortran
subroutine select_connected(i_generator,thr,E0,zmq_socket_push)
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use f77_zmq
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use bitmasks
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implicit none
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integer, intent(in) :: i_generator
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double precision, intent(in) :: thr
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double precision, intent(in) :: E0(N_states)
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integer(ZMQ_PTR), intent(in) :: zmq_socket_push
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BEGIN_DOC
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! Select determinants connected to i_det by H
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END_DOC
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ASSERT (thr >= 0.d0)
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integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2)
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double precision :: fock_diag_tmp(mo_tot_num)
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call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
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integer :: k,l
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do l=1,N_generators_bitmask
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do k=1,N_int
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hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole,l), psi_det_generators(k,1,i_generator))
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hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole,l), psi_det_generators(k,2,i_generator))
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particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) )
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particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) )
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enddo
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call select_singles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,E0,zmq_socket_push)
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enddo
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end
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subroutine receive_selected_determinants()
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use f77_zmq
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use bitmasks
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implicit none
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BEGIN_DOC
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! Receive via ZMQ the selected determinants
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END_DOC
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integer(ZMQ_PTR) :: zmq_socket_pull
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integer(ZMQ_PTR) :: new_zmq_pull_socket
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integer(bit_kind) :: received_det(N_int,2)
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integer :: msg_size, rc
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msg_size = bit_kind*N_int*2
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zmq_socket_pull = new_zmq_pull_socket()
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do while (f77_zmq_recv(zmq_socket_pull, received_det, msg_size, 0) == msg_size)
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call debug_det(received_det,N_int)
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end do
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call end_zmq_pull_socket(zmq_socket_pull)
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end
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subroutine select_singles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,E0,zmq_socket_push)
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use f77_zmq
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use bitmasks
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implicit none
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BEGIN_DOC
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! Select determinants connected to i_det by H
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END_DOC
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integer, intent(in) :: i_generator
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double precision, intent(in) :: thr
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double precision, intent(in) :: fock_diag_tmp(mo_tot_num)
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integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2)
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double precision, intent(in) :: E0(N_states)
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integer(ZMQ_PTR), intent(in) :: zmq_socket_push
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ASSERT (thr >= 0.d0)
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integer :: i,j,k,l
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integer :: msg_size
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msg_size = bit_kind*N_int*2
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! Apply hole and particle masks
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! -----------------------------
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integer(bit_kind) :: hole(N_int,2), particle(N_int,2)
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do k=1,N_int
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hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))
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hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2))
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particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1))
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particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2))
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enddo
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! Create lists of holes and particles
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! -----------------------------------
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integer :: N_holes(2), N_particles(2)
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integer :: hole_list(N_int*bit_kind_size,2)
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integer :: particle_list(N_int*bit_kind_size,2)
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call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
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call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
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! Create excited determinants
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! ---------------------------
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integer :: ispin, other_spin
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integer(bit_kind) :: exc_det(N_int,2), ion_det(N_int,2)
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do k=1,N_int
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exc_det(k,1) = psi_det_generators(k,1,i_generator)
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exc_det(k,2) = psi_det_generators(k,2,i_generator)
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ion_det(k,1) = psi_det_generators(k,1,i_generator)
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ion_det(k,2) = psi_det_generators(k,2,i_generator)
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enddo
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do ispin=1,2
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do k=1,N_int
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ion_det(k,ispin) = psi_det_generators(k,ispin,i_generator)
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enddo
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do i=1, N_holes(ispin)
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integer :: i_hole
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i_hole = hole_list(i,ispin)
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! Apply the hole
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integer :: j_hole, k_hole
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k_hole = ishft(i_hole-1,-bit_kind_shift)+1 ! N_int
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j_hole = i_hole-ishft(k_hole-1,bit_kind_shift)-1 ! bit index
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ion_det(k_hole,ispin) = ibclr(psi_det_generators(k_hole,ispin,i_generator),j_hole)
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! Create the mini wave function where <i|H|psi_mini> = <i|H|psi>
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! --------------------------------------------------------------
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integer(bit_kind) :: psi_det_connected(N_int,2,psi_selectors_size)
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double precision :: psi_coef_connected(psi_selectors_size,N_states)
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integer :: n_diff, N_det_connected
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N_det_connected = 0
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do l=1,N_det_selectors
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! TODO : provide not_psi_selectors
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n_diff = popcnt( iand(not(psi_selectors(1,1,l)), ion_det(1,1)) ) &
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+ popcnt( iand(not(psi_selectors(1,2,l)), ion_det(1,2)) )
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do k=2,N_int
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n_diff = n_diff &
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+ popcnt( iand(not(psi_selectors(k,1,l)), ion_det(k,1)) ) &
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+ popcnt( iand(not(psi_selectors(k,2,l)), ion_det(k,2)) )
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enddo
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if (n_diff <= 2) then
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N_det_connected = N_det_connected+1
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do k=1,N_int
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psi_det_connected(k,1,N_det_connected) = psi_selectors(k,1,l)
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psi_det_connected(k,2,N_det_connected) = psi_selectors(k,2,l)
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enddo
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do k=1,N_states
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psi_coef_connected(N_det_connected,k) = psi_selectors_coef(l,k)
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enddo
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endif
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enddo
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if (N_det_connected == 0) then
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cycle
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endif
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! Create particles
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! ----------------
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do j=1,N_particles(ispin)
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exc_det(k_hole,ispin) = ion_det(k_hole,ispin)
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integer :: i_particle
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i_particle = particle_list(j,ispin)
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! Apply the particle
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integer :: j_particle, k_particle
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k_particle = ishft(i_particle-1,-bit_kind_shift)+1 ! N_int
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j_particle = i_particle-ishft(k_particle-1,bit_kind_shift)-1 ! bit index
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exc_det(k_particle,ispin) = ibset(ion_det(k_particle,ispin),j_particle)
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! TODO
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! micro_list : et verifier sur la mouche si le det est connecte au passe
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logical, external :: is_in_wavefunction
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! TODO : Check connected to ref
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if (.not. is_in_wavefunction(exc_det,N_int)) then
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! Compute perturbative contribution and select determinant
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double precision :: i_H_psi_value(N_states)
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call i_H_psi(exc_det,psi_det_connected,psi_coef_connected,N_int,N_det_connected,psi_selectors_size,N_states,i_H_psi_value)
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double precision :: Hii, diag_H_mat_elem_fock
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Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),exc_det,fock_diag_tmp,N_int)
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double precision :: delta_E, e_pert
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do k=1,N_states
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if (i_H_psi_value(k) == 0.d0) cycle
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delta_E = E0(k) - Hii
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if (delta_E < 0.d0) then
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e_pert = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E)
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else
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e_pert = 0.5d0 * ( dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E)
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endif
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if (dabs(e_pert) > thr) then
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integer :: rc
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rc = f77_zmq_send(zmq_socket_push, exc_det, msg_size,0)
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if (rc /= msg_size) then
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stop 'Unable to send selected determinant'
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endif
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endif
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enddo
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endif
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! Reset exc_det
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exc_det(k_particle,ispin) = psi_det_generators(k_particle,ispin,i_generator)
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enddo ! j
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! Reset ion_det
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ion_det(k_hole,ispin) = psi_det_generators(k_hole,ispin,i_generator)
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enddo ! i
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enddo ! ispin
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end
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